15 Developing safer therapeutic agents through toxicity prediction
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Bhupender Nehra
Abstract
Drug toxicity refers to the adverse effects or harmful reactions caused by a drug when it is administered at normal therapeutic doses. These effects can arise in various organs or systems in the body with their little to severe impact. The chemical composition of the medicine, dosage, mode of administration, patient’s metabolism, and other factors can all contribute to drug toxicity. In the early stages of the drug development process, in silico techniques that make use of computational models and data-driven methodologies are vital for evaluating possible toxicities related to novel compounds. This chapter addresses different approaches and technologies for toxicity prediction, emphasizing how they might shorten the time it takes to create new drugs and reduce attrition in clinical trials related to safety. In-depth understanding of how in silico toxicity prediction aids in the creation of safer and more potent therapeutic medicines is therefore made possible for researchers, toxicologists, regulatory experts, and drug developers. It places a strong emphasis on integrating computational techniques with conventional drug development procedures to improve decisionmaking and lower development costs.
Abstract
Drug toxicity refers to the adverse effects or harmful reactions caused by a drug when it is administered at normal therapeutic doses. These effects can arise in various organs or systems in the body with their little to severe impact. The chemical composition of the medicine, dosage, mode of administration, patient’s metabolism, and other factors can all contribute to drug toxicity. In the early stages of the drug development process, in silico techniques that make use of computational models and data-driven methodologies are vital for evaluating possible toxicities related to novel compounds. This chapter addresses different approaches and technologies for toxicity prediction, emphasizing how they might shorten the time it takes to create new drugs and reduce attrition in clinical trials related to safety. In-depth understanding of how in silico toxicity prediction aids in the creation of safer and more potent therapeutic medicines is therefore made possible for researchers, toxicologists, regulatory experts, and drug developers. It places a strong emphasis on integrating computational techniques with conventional drug development procedures to improve decisionmaking and lower development costs.
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
